1-chloro-2-(1-phenylmethoxybut-3-enyl)benzene

C17H17ClO — CID 102287715

IUPAC1-chloro-2-(1-phenylmethoxybut-3-enyl)benzene
SMILESC=CCC(OCc1ccccc1)c1ccccc1Cl
InChIInChI=1S/C17H17ClO/c1-2-8-17(15-11-6-7-12-16(15)18)19-13-14-9-4-3-5-10-14/h2-7,9-12,17H,1,8,13H2
InChIKeyKBTHGHQAOKMWHP-UHFFFAOYSA-N
MW272.78 g/mol
LogP5.17
Rot. Bonds6

About 1-chloro-2-(1-phenylmethoxybut-3-enyl)benzene

1-chloro-2-(1-phenylmethoxybut-3-enyl)benzene (PubChem CID 102287715) has the molecular formula C17H17ClO and a molecular weight of 272.78 g/mol. Its IUPAC name is 1-chloro-2-(1-phenylmethoxybut-3-enyl)benzene.

Molecular Properties

Compound Name1-chloro-2-(1-phenylmethoxybut-3-enyl)benzene
PubChem CID102287715
Molecular FormulaC17H17ClO
Molecular Weight272.78 g/mol
Exact Mass272.10
IUPAC Name1-chloro-2-(1-phenylmethoxybut-3-enyl)benzene
SMILESC=CCC(OCc1ccccc1)c1ccccc1Cl
InChIInChI=1S/C17H17ClO/c1-2-8-17(15-11-6-7-12-16(15)18)19-13-14-9-4-3-5-10-14/h2-7,9-12,17H,1,8,13H2
InChIKeyKBTHGHQAOKMWHP-UHFFFAOYSA-N
XLogP5.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.78
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-chloro-2-(1-phenylmethoxybut-3-enyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bis(1-phenylethyl) ether
CID 62342
4-Chlorostyrene oxide
CID 197010
Ether, bis(2,6-dichlorobenzyl)
CID 52735
2-(3-Chlorophenyl)oxirane
CID 155613
2-Chlorobenzhydrol, (+-)-
CID 235819
4-Chlorostilbene oxide
CID 608511
Bis(p-chlorobenzyl) ether
CID 41869
(2,4-Dichlorophenyl)oxirane
CID 114557
2-(2-Chlorophenyl)oxirane
CID 560709
Diphenylmethyl propyl ether
CID 4651659
(R)-(+)-3-Chlorostyrene oxide
CID 10898919
(2R)-2-(2-chlorophenyl)oxirane
CID 12035191

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(1-phenylmethoxybut-3-enyl)benzene?
The IUPAC name of 1-chloro-2-(1-phenylmethoxybut-3-enyl)benzene (CID 102287715) is 1-chloro-2-(1-phenylmethoxybut-3-enyl)benzene.
What is the SMILES notation for 1-chloro-2-(1-phenylmethoxybut-3-enyl)benzene?
The canonical SMILES for 1-chloro-2-(1-phenylmethoxybut-3-enyl)benzene is C=CCC(OCc1ccccc1)c1ccccc1Cl.
What is the InChIKey of 1-chloro-2-(1-phenylmethoxybut-3-enyl)benzene?
The InChIKey is KBTHGHQAOKMWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO/c1-2-8-17(15-11-6-7-12-16(15)18)19-13-14-9-4-3-5-10-14/h2-7,9-12,17H,1,8,13H2.
What are the key properties of 1-chloro-2-(1-phenylmethoxybut-3-enyl)benzene?
1-chloro-2-(1-phenylmethoxybut-3-enyl)benzene has a molecular weight of 272.78 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(1-phenylmethoxybut-3-enyl)benzene is sourced from PubChem (CID 102287715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).